5-methoxypyrazine-2-carbaldehyde

• ChemBase ID: 291365
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: O=Cc1ncc(OC)nc1
• Canonical SMILES: COc1ncc(nc1)C=O
• InChI: InChI=1S/C6H6N2O2/c1-10-6-3-7-5(4-9)2-8-6/h2-4H,1H3
• InChIKey: KSOOMHYFEFVYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrazine-2-carbaldehyde
• IUPAC Traditional name: 5-methoxypyrazine-2-carbaldehyde
• Synonyms: 5-Methoxypyrazine-2-carbaldehyde

Database IDs

• CAS Number: 32205-72-4
• MDL Number: MFCD10697775
• PubChem SID: 180676896
• PubChem CID: 55263563

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3617326
• LogD (pH = 7.4): 0.3617327
• Log P: 0.3617327
• Molar Refractivity: 34.7197 cm^3
• Polarizability: 13.020372 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%